(Q82980686)

English

14-Amino-5-benzyl-4,7,10,13-tetrahydroxy-15-(7-hydroxy-3,8-dithiatricyclo[5.1.0.0~2,4~]octa-1,5-dien-4-yl)-2,11-dimethyl-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraen-1-imidic acid

group of stereoisomers with the chemical formula C₂₆H₃₂N₆O₆S₂

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

588.182474744 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₆H₃₂N₆O₆S₂

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based on heuristic

inferred from SMILES

canonical SMILES

CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)C(C)N=C(O)C(N)CC12C=CC3(O)SC3=C1S2)C(=N)O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)CC12C=CC3(O)SC3=C1S2)C(N)=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C26H32N6O6S2/c1-13(21(28)34)30-24(37)17(10-15-6-4-3-5-7-15)32-18(33)12-29-22(35)14(2)31-23(36)16(27)11-25-8-9-26(38)20(40-26)19(25)39-25/h3-9,13-14,16-17,38H,10-12,27H2,1-2H3,(H2,28,34)(H,29,35)(H,30,37)(H,31,36)(H,32,33)/t13-,14-,16+,17+,25?,26?/m1/s1

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InChIKey

FRVLYYVWLBQABH-IDLQQWEWSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID201418109

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(Q82980686)

14-Amino-5-benzyl-4,7,10,13-tetrahydroxy-15-(7-hydroxy-3,8-dithiatricyclo[5.1.0.0~2,4~]octa-1,5-dien-4-yl)-2,11-dimethyl-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraen-1-imidic acid

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